Drug molecule design method and device for inherent disordered protein
A drug molecule and design method technology, applied in the drug molecule design of inherently disordered proteins, computer equipment and computer storage media, can solve the problem of inaccurate description of thermodynamic properties, limited reaction coordinates of multivariate dynamics methods, and difficult protein systems Accurately describe and other problems to achieve the effect of improving sampling efficiency and sampling space
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[0026] The present invention aims to propose a drug molecule design method, device, computer equipment and computer storage medium based on an enhanced dynamics simulation and a Markov state model (Markov statemodel, MSM) for inherently disordered proteins, aiming at realizing the inherently disordered protein Strategies for Drug Molecular Design.
[0027] In the first aspect of the technical solution of the embodiment of the present invention, a neural network-based enhanced dynamics method (Reinforced Dynamics, RiD) is adopted, which can select multiple reaction coordinates at one time, and can quickly and efficiently process enhanced sampling of high-dimensional aggregate variables question. RiD can select any number of CVs as the response coordinates and enhance the selected CVs. This advantage benefits from the strong expressive ability of the neural network. RiD will train a neural network, the input of the network is the selected reaction coordinates, and the output of...
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